Information card for entry 4348712

Structure parameters

• Formula: C56 H36 Fe2 N20
• Calculated formula: C56 H36 Fe2 N20
• SMILES: c1cccc2[n]1[Fe]134([n]5ccccc5C[N]3(Cc3cccc[n]13)C2)N=C=C(C#[N][Fe]123(N=C=C(C#[N]4)C(=C(C#N)C#N)[C-](C#N)C#N)[n]4ccccc4C[N]3(Cc3cccc[n]23)Cc2cccc[n]12)C(=C(C#N)C#N)[C-](C#N)C#N
• Title of publication: Dinuclear Spin-Crossover Complexes Based on Tetradentate and Bridging Cyanocarbanion Ligands.
• Authors of publication: Milin, Eric; Belaïd, Sabrina; Patinec, Véronique; Triki, Smail; Chastanet, Guillaume; Marchivie, Mathieu
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 17
• Pages of publication: 9038 - 9046
• a: 11.441 ± 0.004 Å
• b: 17.1522 ± 0.001 Å
• c: 13.8033 ± 0.0005 Å
• α: 90°
• β: 105.148 ± 0.008°
• γ: 90°
• Cell volume: 2614.6 ± 0.9 ų
• Cell temperature: 330 K
• Ambient diffraction temperature: 330 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1595
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No